26
B13H13 dianion, structure 11, E+ZPE = -330.539681 hartree, lowest frequency = 153.7 cm-1
5        0.000011640      1.342885060      0.845709000
5       -0.000013350     -1.342877120      0.845744200
5       -1.397231150     -0.000056010      1.278237660
5        1.397219360     -0.000011190      1.278218950
1        0.000013970      2.444517500      1.357816370
1        0.000003860     -2.444526040      1.357814880
5       -0.000003170      0.000026530      2.117687440
5       -1.508616050      0.880781210     -0.269867170
5       -1.508631500     -0.880782710     -0.269881140
5        1.508619040     -0.880788430     -0.269874280
5        1.508634530      0.880778410     -0.269879990
5        0.000001600      1.426369280     -0.988853030
5       -0.000002980     -1.426359240     -0.988859700
5        0.890182490      0.000004090     -1.653851240
5       -0.890177230      0.000004110     -1.653852030
1        0.000007030      0.000043250      3.331616720
1       -2.435731100     -0.000055200      1.917085900
1        2.435700960      0.000050810      1.917097250
1       -2.508906310      1.562164270     -0.352996130
1       -2.508937030     -1.562136090     -0.353072620
1        2.508915760     -1.562157730     -0.353042820
1        2.508937450      1.562138480     -0.353039180
1        0.000005440      2.505375020     -1.543071880
1       -0.000001560     -2.505361410     -1.543086910
1        1.473707370     -0.000012530     -2.716992660
1       -1.473709080     -0.000014310     -2.716989590
26
B13H13 neutral, structure 12, E+ZPE = -330.470934 hartree, lowest frequency = -265.5 cm-1
5       -0.000010250      1.505424940      0.664900550
5       -0.000011160     -1.505727640      0.664391510
5       -0.907381840     -0.000251960      1.139001540
5        0.907303440     -0.000259810      1.138941070
1        0.000005620      2.481544190      1.358141720
1        0.000007640     -2.481975510      1.357436750
5        0.000068030      0.000410630      2.528044910
5       -1.461045660      0.919920490     -0.235657110
5       -1.461062330     -0.920194750     -0.235766010
5        1.461060060     -0.920199070     -0.235770850
5        1.461044140      0.919941770     -0.235628440
5        0.000002670      1.452545890     -1.121025470
5        0.000004010     -1.452621770     -1.121575400
5        0.902593210      0.000019370     -1.644188270
5       -0.902578170      0.000013800     -1.644194190
1        0.000033930      0.000946010      3.717478480
1       -1.461378370     -0.000182620      2.259038920
1        1.461330000     -0.000151480      2.258999070
1       -2.487160530      1.528875200     -0.166576170
1       -2.487298870     -1.528755190     -0.165014370
1        2.487284240     -1.528776860     -0.164994890
1        2.487177270      1.528864910     -0.166549470
1       -0.000005500      2.496950700     -1.703416320
1        0.000009820     -2.496808570     -1.704352060
1        1.547103590      0.000228450     -2.651464960
1       -1.547095000      0.000218860     -2.651466580
26
C2B11H13 neutral C2-symmetry (minimum), structure 13, E+ZPE = -356.985285 hartree, lowest frequency = 95.6 cm-1
5        0.270296440     -0.222038760     -1.560590150
5       -0.270097010     -0.222003070      1.560530200
6       -1.329512900      0.206850080      0.370678730
6        1.329365190      0.206801950     -0.370444320
1        0.183638570      0.437397430     -2.552690200
1       -0.183223730      0.437460030      2.552590700
5       -0.000223680      0.951132870     -0.000217080
5       -1.385493040     -0.974482430     -0.861132090
5       -1.609947040     -1.278300590      0.924521850
5        1.385566480     -0.974676380      0.861134860
5        1.609969340     -1.278256770     -0.924558850
5        0.009177810     -1.938517130     -1.425492860
5       -0.009156360     -1.938560940      1.425465970
5        0.871390900     -2.553037250      0.025921930
5       -0.871364120     -2.553011440     -0.025973380
1       -0.000181800      2.146703180     -0.000331010
1       -2.150900060      0.910572970      0.526147550
1        2.150665380      0.910668650     -0.525736810
1       -2.330778750     -0.876872240     -1.586008230
1       -2.666941790     -1.446840740      1.452908410
1        2.330853810     -0.877098650      1.586011030
1        2.667031780     -1.446823240     -1.452793590
1       -0.119909880     -2.508027390     -2.470716790
1        0.119787570     -2.508095740      2.470695400
1        1.481292370     -3.579514640      0.067518540
1       -1.481308990     -3.579452260     -0.067609830
26
C2B11H13 neutral C2v-symmetry (transtion state), structure 13', E+ZPE = -356.971879 hartree, lowest frequency = -253.3 cm-1
5        0.000014000     -0.184249460     -1.384947210
5       -0.000144520     -0.184282230      1.384990730
6       -1.260329400      0.226836870      0.000085340
6        1.260455080      0.226912500     -0.000139170
1       -0.000044120      0.519314630     -2.350536600
1       -0.000111120      0.519322040      2.350551630
5        0.000060190      1.112171080      0.000035520
5       -1.496716170     -1.198939160     -0.889931970
5       -1.496802960     -1.199009250      0.889921150
5        1.496713290     -1.198873240      0.889927020
5        1.496780770     -1.198959400     -0.889945810
5        0.000010980     -1.949225790     -1.434475550
5       -0.000011230     -1.949197960      1.434488130
5        0.888634580     -2.583312390      0.000011850
5       -0.888618020     -2.583344250     -0.000002080
1       -0.000000230      2.303522360      0.000058970
1       -2.172654740      0.834685630      0.000158840
1        2.172842460      0.834672940     -0.000259910
1       -2.512162580     -1.171597910     -1.519019310
1       -2.512278360     -1.171708700      1.518962100
1        2.512115540     -1.171558460      1.519084550
1        2.512249190     -1.171750790     -1.518999090
1       -0.000025900     -2.490022190     -2.500412330
1        0.000029380     -2.490045270      2.500399020
1        1.491206850     -3.614670860      0.000012400
1       -1.491212980     -3.614689730     -0.000018220
26
C2B11H13 dication, structure 14, E+ZPE = -356.133328 hartree, lowest frequency = 195.3 cm-1
5       -0.000045280      1.311459780      0.810128570
5       -0.000039540     -1.311411450      0.810205850
6       -1.248756400     -0.000029570      1.034013010
6        1.248806930     -0.000010850      1.033969990
1        0.000004770      2.274375160      1.518809610
1       -0.000033900     -2.274405440      1.518760100
5        0.000033040      0.000135710      2.115301030
5       -1.471564110      0.956860380     -0.290006630
5       -1.471505630     -0.956875850     -0.290023990
5        1.471476550     -0.957026400     -0.289939300
5        1.471477550      0.956985720     -0.290028660
5       -0.000024390      1.439784950     -1.130473170
5       -0.000024710     -1.439772530     -1.130496920
5        0.878615940      0.000002090     -1.716718640
5       -0.878618160      0.000029690     -1.716877240
1        0.000092940      0.000148080      3.297678200
1       -2.061452430     -0.000074680      1.796702080
1        2.061514390     -0.000041110      1.796646570
1       -2.357588110      1.747397770     -0.151829120
1       -2.357479420     -1.747482730     -0.151891140
1        2.357477000     -1.747625860     -0.152059060
1        2.357475260      1.747561410     -0.151875090
1        0.000002580      2.522961760     -1.619238880
1       -0.000058730     -2.522952810     -1.619252770
1        1.622615270     -0.000025110     -2.657297250
1       -1.622401410      0.000031890     -2.657602160
44
Cp2Ru2C2B9H11, structure 2c, E+ZPE = -9755.555200 hartree, lowest frequency = 11.0 cm-1
44       0.000165900      1.767517930      0.148890030
44       0.000130990     -1.767518840      0.148889720
6       -1.338249990      0.000008640      0.160120400
6        1.338559790     -0.000005550      0.159720060
6        0.710442330      3.145017670      1.848754630
6       -0.710680090      3.145196670      1.848500370
6       -1.157978930      3.656685560      0.584494870
6        0.000404100      3.998207700     -0.182175180
6        1.158393640      3.656558780      0.585008080
6       -0.710952510     -3.145207370      1.848343930
6        0.710182440     -3.144975960      1.848868400
6        1.158386590     -3.656570220      0.585244530
6        0.000559660     -3.998158320     -0.182211800
6       -1.157984040     -3.656810130      0.584301750
5        0.000336190     -0.000004120      1.218738160
5       -1.515819750      0.923847190     -1.226827260
5       -1.515881530     -0.923964720     -1.226951280
5        1.515702440     -0.923794990     -1.227434880
5        1.515667370      0.923796020     -1.227455430
5       -0.000231840      1.431766600     -2.062756590
5       -0.000118520     -1.431824720     -2.062730890
5        0.877547250     -0.000018470     -2.628590260
5       -0.878324180     -0.000174180     -2.628272580
1        0.000443810      0.000007250      2.422403730
1       -2.231952180     -0.000017170      0.801262880
1       -2.565015610      1.503040510     -1.329145920
1        2.232519840      0.000010300      0.800511270
1       -2.565131170     -1.503085860     -1.329085710
1        2.564878240     -1.502992350     -1.329978820
1        2.564825090      1.503016910     -1.330034640
1       -0.000411380      2.427736320     -2.737113380
1       -0.000222340     -2.427820250     -2.737047840
1        1.501956650      0.000124360     -3.652915620
1       -1.502898590      0.000011250     -3.652506510
1       -1.350607840     -2.788304560      2.655220600
1        1.349082290     -2.787865270      2.656250860
1       -2.192745040     -3.782197450      0.268984770
1        2.193448400     -3.781767750      0.270840130
1        0.001011170     -4.394763140     -1.195914220
1       -1.350182280      2.788280040      2.655493160
1        1.349515750      2.787987840      2.656037500
1        2.193395140      3.782023860      0.270513440
1        0.000649100      4.394723430     -1.195913690
1       -2.192816390      3.782276580      0.269512150
44
CpRuC9H11NiCp C1-symmetry (minimum), structure 15, E+ZPE = -6744.947451 hartree, lowest frequency = 29.6 cm-1
44       0.139990910      1.834210910      0.130583070
28      -0.256879640     -1.915482140      0.112881200
6       -1.059198510     -0.002802650      0.297377680
6        1.690366230      0.377027370      0.105921270
6        1.189377390      3.436990070      1.352304320
6        0.019073920      3.044430770      2.066892380
6       -1.116212800      3.335864380      1.241824340
6       -0.641318820      3.926247980      0.024664480
6        0.788058650      3.980316200      0.087977380
6       -1.530721050     -3.430839450      1.051268640
6       -0.505093690     -3.039802280      1.955428010
6        0.767498520     -3.313179700      1.353711400
6        0.525051440     -3.850014640      0.057708480
6       -0.902327150     -3.907556480     -0.135147410
5        0.488060440     -0.147637430      0.964305370
5       -1.427885470      0.913214150     -1.083970830
5       -1.552341930     -0.882128240     -1.080364480
5        1.485649060     -0.890619160     -0.985370670
5        1.624288000      1.005276860     -1.357400000
5        0.011123650      1.387208320     -2.054376270
5       -0.024825860     -1.476626900     -1.905076560
5        0.853095740     -0.111097620     -2.526399470
5       -0.903030720     -0.067136380     -2.508091780
1        0.625076660     -0.358876950      2.141162630
1       -1.822932730      0.010916140      1.086328880
1       -2.500172040      1.459150250     -1.094502040
1        2.639410430      0.499613770      0.637959780
1       -2.642411110     -1.384396320     -1.080536270
1        2.424282930     -1.642147770     -0.983390430
1        2.616169630      1.574139780     -1.730292240
1       -0.033777120      2.319788410     -2.815206520
1        0.023811620     -2.502734500     -2.525921750
1        1.468274810     -0.282003080     -3.544497750
1       -1.552572530     -0.109861400     -3.515327860
1       -2.602507390     -3.311636090      1.201878040
1       -0.655686080     -2.567201550      2.925641340
1       -1.406314770     -4.231424040     -1.044368730
1        1.742496870     -3.107587900      1.792580360
1        1.278302400     -4.132429440     -0.675628620
1       -0.005576930      2.590312340      3.056664250
1        2.217467220      3.322446840      1.695375770
1        1.450152750      4.362061640     -0.687832280
1       -1.256601840      4.251404040     -0.813175160
1       -2.160429440      3.154515470      1.494712870
44
CpRuC9H11NiCp Cs-symmetry (transtion state), structure 15', E+ZPE = -6744.939268 hartree, lowest frequency = -176.6 cm-1
44       1.638705420      0.287813440      0.000001510
28      -2.109001390     -0.046343080     -0.000002990
6       -0.073433290      0.314504030     -1.338312110
6       -0.073430880      0.314505440      1.338314850
6        3.159374800      1.506322620      1.156242820
6        2.795494840      2.264406580     -0.000002570
6        3.159370440      1.506314280     -1.156243420
6        3.758492010      0.281199380     -0.716409400
6        3.758497440      0.281207090      0.716411970
6       -3.662551930      0.931709470     -1.164760650
6       -3.391841710      1.713872260      0.000001610
6       -3.662551090      0.931709270      1.164763540
6       -4.032238360     -0.368587790      0.724941260
6       -4.032241320     -0.368587040     -0.724936500
5       -0.327741210      1.145787340      0.000001740
5        0.796684310     -1.087526780     -1.518818720
5       -1.037292740     -1.100395390     -1.501136460
5       -1.037295280     -1.100395250      1.501131410
5        0.796683820     -1.087526180      1.518824160
5        1.325452200     -1.905427100      0.000002490
5       -1.539248980     -2.035457510     -0.000003390
5       -0.100023000     -2.498942290      0.885816860
5       -0.100019840     -2.498944330     -0.885820140
1       -0.541106560      2.329696220     -0.000000760
1       -0.074723030      0.942082630     -2.239980190
1        1.325907260     -1.209502990     -2.592802740
1       -0.074724650      0.942081540      2.239984660
1       -1.651481830     -1.167773520     -2.531992020
1       -1.651490810     -1.167770890      2.531983270
1        1.325921360     -1.209506770      2.592800530
1        2.315253190     -2.591832500      0.000003960
1       -2.500135260     -2.755131880     -0.000005760
1       -0.099615900     -3.521106390      1.514380690
1       -0.099608370     -3.521106980     -1.514386310
1       -3.532259360      1.248924280     -2.197897370
1       -3.016476800      2.736385030      0.000002170
1       -4.260611780     -1.225189100     -1.356977460
1       -3.532259690      1.248922100      2.197900980
1       -4.260608820     -1.225194090      1.356976230
1        2.306732780      3.237755560     -0.000003110
1        3.002997050      1.800687410      2.193598350
1        4.133698490     -0.516535270      1.355966440
1        4.133695020     -0.516545840     -1.355959300
1        3.002989820      1.800673920     -2.193600120
44
CpRuC2B9H11+CpRu exo-adduct, structure 16, E+ZPE = -9755.494943 hartree, lowest frequency = 10.5 cm-1
44      -2.430320900      0.126609960      0.020802670
6       -0.968827490      0.494767030     -1.463351700
5       -1.639455400     -1.015163730     -1.672157360
6       -3.886887200      1.824314370     -0.464169860
6       -3.711149560      1.792870720      0.945520230
6       -4.138483070      0.510442150      1.423572700
6       -4.582361880     -0.257064450      0.293198920
6       -4.423978740      0.559751400     -0.879872450
6       -0.606759410      0.467152510      0.986202790
5        0.107076280     -0.627616360     -1.919076490
5        0.360722450      0.450619810     -0.432369930
5       -1.175656520     -1.044182120      1.399153810
5       -1.733851960     -1.952350400     -0.090175760
5       -0.325362460     -2.226123500     -1.221218390
5        0.959828000     -1.275944970     -0.538963300
5        0.547911280     -0.613866790      0.990315840
5       -0.064093920     -2.221215630      0.524176240
1       -1.121906840      1.327011490     -2.156437780
1       -0.500808780      1.321637690      1.662796680
1       -2.320354190     -1.245850530     -2.635605870
1        0.740618300     -0.414361760     -2.915857510
1        1.313625350      1.284620070     -0.454550360
1       -1.496596940     -1.288262910      2.531034800
1       -2.512067180     -2.865224410      0.015446680
1       -0.162618760     -3.218324880     -1.873686850
1        2.225677060     -1.473336800     -0.661872550
1        1.590175290     -0.323477410      1.709469340
1        0.351252540     -3.189109080      1.099470200
1       -4.988143820     -1.267163470      0.322067310
1       -4.134664370      0.179456340      2.461321230
1       -3.304908150      2.599235730      1.555802360
1       -3.639137390      2.659478700     -1.118942160
1       -4.683023770      0.275803130     -1.898855300
44       2.694191660      0.049418120      0.269485870
6        4.033932110      1.633535200      0.909796820
6        4.231305720      1.352413730     -0.495940020
6        4.650489060     -0.007609110     -0.633426510
6        4.707034870     -0.597589880      0.688830690
6        4.327784740      0.424010510      1.625444830
1        5.009166250     -1.614854480      0.931460800
1        4.870721620     -0.514914870     -1.571914780
1        4.072287540      2.053092890     -1.315308750
1        3.743469560      2.588222060      1.344327960
1        4.243826520      0.290277900      2.704054920
44
CpRuC2B9H11+CpRu transition state of insertion, structure TS, E+ZPE = -9755.478291 hartree, lowest frequency = -246.7 cm-1
44      -2.238863250      0.260350760      0.053091880
44       2.310156250      0.280698930      0.429051190
6       -0.573741900      0.294961250      1.383110470
6       -0.647248040      0.365961820     -1.397960770
6       -3.486242710      2.128360550     -0.008006800
6       -3.722955420      1.458068260      1.236497560
6       -4.284337750      0.170977290      0.958846480
6       -4.376886010      0.028190240     -0.461802290
6       -3.876781080      1.234594260     -1.062623150
6        3.897328350      1.853884260      0.222018920
6        3.629595840      1.217444520     -1.046180540
6        3.924065690     -0.179579140     -0.909120440
6        4.327611000     -0.427833660      0.452619670
6        4.309450500      0.850289800      1.139792770
5       -0.001749430      0.826540140     -0.024528590
5       -1.236020880     -1.135303430      1.544402600
5        0.649935160     -0.776081360      1.193457870
5        0.610881680     -0.699384940     -1.450076530
5       -1.356105020     -1.039274410     -1.560196200
5       -1.635604490     -1.946525540     -0.025982000
5        1.256825610     -1.733336030     -0.148265600
5       -0.175736030     -2.311462680     -0.966163430
5       -0.111496900     -2.372310420      0.779764410
1        0.803293190      1.766790820      0.037203270
1       -0.462630740      0.999925600      2.213651590
1       -1.707726210     -1.446528640      2.605512590
1       -0.649831760      1.108505530     -2.203911910
1        1.665496190     -0.396194050      1.967403260
1        1.298044840     -0.512256870     -2.419673180
1       -1.932664530     -1.291896550     -2.585309830
1       -2.517385730     -2.766680480     -0.020736750
1        2.211958370     -2.457956870     -0.214688810
1       -0.050019620     -3.277422310     -1.667388240
1        0.061406550     -3.372800970      1.420226610
1        3.757327780      2.910225080      0.449170000
1        3.282099700      1.711985070     -1.951990070
1        4.548249240      1.009341290      2.191082240
1        3.814453870     -0.933825720     -1.687171810
1        4.641837670     -1.384198740      0.867497130
1       -3.511366510      1.855155760      2.229229040
1       -3.086630010      3.134108500     -0.130319290
1       -3.824704760      1.436303740     -2.132153680
1       -4.742657390     -0.848664200     -0.994177070
1       -4.559631330     -0.581146450      1.696797450
